1H,2H-[1,3]oxazolo[5,4-b]pyridin-2-one

• ChemBase ID: 292621
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: O=c1[nH]c2c(o1)nccc2
• Canonical SMILES: O=c1oc2c([nH]1)cccn2
• InChI: InChI=1S/C6H4N2O2/c9-6-8-4-2-1-3-7-5(4)10-6/h1-3H,(H,8,9)
• InChIKey: XHYAKZQOCMEICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-[1,3]oxazolo[5,4-b]pyridin-2-one
• IUPAC Traditional name: 1H-[1,3]oxazolo[5,4-b]pyridin-2-one
• Synonyms: Oxazolo[5,4-b]pyridin-2(1H)-one

Database IDs

• CAS Number: 118767-92-3
• PubChem SID: 180678152
• PubChem CID: 10953568

CALCULATED PROPERTIES

• Acid pKa: 9.0053425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70792055
• LogD (pH = 7.4): 0.69829935
• Log P: 0.7084117
• Molar Refractivity: 34.4208 cm^3
• Polarizability: 12.4846325 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%